Linear vs Zigzag Molecular Transport Simulation

Understanding Molecular Geometry and Electron Transport

This simulation demonstrates why zigzag-shaped molecules provide better electron transport compared to linear molecules. In organic semiconductors, molecular geometry plays a crucial role in determining electrical performance.

Key Observations:

  • Thermal Motion: Linear molecules (blue) experience more thermal motion, creating an unstable path for electrons.
  • Stability: Zigzag molecules (green) have reduced thermal motion due to their geometry, providing a more consistent electron path.
  • Efficiency: The efficiency percentages show how well each molecular structure conducts electrons.
  • Path Variance: The right graph shows the Y-position deviation over time - notice how the blue line (linear) fluctuates more than the green line (zigzag).
  • Stability Factor: Linear molecules typically show 8-12× higher variance than zigzag molecules, demonstrating why zigzag designs are superior for organic electronics.

This simulation is based on research published in the Journal of the American Chemical Society about bent-shaped p-type small-molecule organic semiconductors and their advantages for practical applications in flexible electronics.